2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine

C19H32N4O — CID 111418107

IUPAC2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCCC1CCN(C)CC1
InChIInChI=1S/C19H32N4O/c1-20-19(22-13-9-17-10-14-23(2)15-11-17)21-12-6-16-24-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H2,20,21,22)
InChIKeyKUJTWSBZUMQLAY-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.35
Rot. Bonds8

About 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine

2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine (PubChem CID 111418107) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
PubChem CID111418107
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCCC1CCN(C)CC1
InChIInChI=1S/C19H32N4O/c1-20-19(22-13-9-17-10-14-23(2)15-11-17)21-12-6-16-24-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H2,20,21,22)
InChIKeyKUJTWSBZUMQLAY-UHFFFAOYSA-N
XLogP2.35
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828
N-[2-(1-methylpiperidin-4-yl)ethyl]-4-phenoxybutanamide
CID 50875549
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832488
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417555
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenoxyacetamide
CID 50875305
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199289
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine (CID 111418107) is 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine is C/N=C(\NCCCOc1ccccc1)NCCC1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine?
The InChIKey is KUJTWSBZUMQLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-20-19(22-13-9-17-10-14-23(2)15-11-17)21-12-6-16-24-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine?
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine has a molecular weight of 332.49 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111418107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).